#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:56:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714761
loop_
_publ_author_name
'Maryunina, Kseniya'
'Nigomedyanova, Daria'
'Morozov, Vitaly'
'Smirnova, Kristina'
'Letyagin, Gleb'
'Romanenko, Galina'
'Efimov, Nikolay'
'Bogomyakov, Artem'
'Ovcharenko, Victor'
_publ_section_title
;
 Ferrocenyl-substituted nitronyl nitroxide in the design of
 one-dimensional magnets.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1714
_journal_page_last               1721
_journal_paper_doi               10.1039/d3dt03858k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C64 H48 Cu3 F36 Fe2 N4 O16'
_chemical_formula_weight         2115.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                86.613(5)
_cell_angle_beta                 71.390(5)
_cell_angle_gamma                83.519(6)
_cell_formula_units_Z            1
_cell_length_a                   12.2065(12)
_cell_length_b                   12.3811(12)
_cell_length_c                   14.0205(13)
_cell_measurement_reflns_used    8713
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.28
_cell_volume                     1994.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.3977
_exptl_absorpt_correction_T_min  0.3283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             1051
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10991
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             10991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03858k2.cif
_cod_data_source_block           2218s
_cod_depositor_comments
'Adding full bibliography for 7714760--7714766.cif.'
_cod_database_code               7714761
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.38439(4) 0.20508(3) 0.78247(3) 0.07173(13) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 1.000000 0.05577(13) Uani 1 2 d S . P . .
Cu2 Cu 0.27665(3) 0.26878(2) 0.42650(2) 0.05818(10) Uani 1 1 d . . . . .
O1 O 0.12465(13) 0.47898(12) 1.05797(12) 0.0581(4) Uani 1 1 d . . . . .
C1 C 0.2694(3) 0.5140(3) 1.1244(3) 0.0724(8) Uani 1 1 d . . . . .
O2 O 0.01463(14) 0.65377(12) 0.97765(12) 0.0576(4) Uani 1 1 d . . . . .
C2 C 0.17799(19) 0.5537(2) 1.07296(17) 0.0518(6) Uani 1 1 d . . . . .
C3 C 0.1648(2) 0.66312(19) 1.04874(17) 0.0547(6) Uani 1 1 d . . . . .
H3 H 0.211420 0.709752 1.063622 0.066 Uiso 1 1 calc R U . . .
O3 O 0.13633(14) 0.27426(13) 0.53827(12) 0.0613(4) Uani 1 1 d . . . . .
O4 O 0.31347(15) 0.09432(13) 0.45727(13) 0.0661(5) Uani 1 1 d . . . . .
C4 C 0.0839(2) 0.70465(18) 1.00293(17) 0.0499(6) Uani 1 1 d . . . . .
O5 O 0.18978(14) 0.22117(14) 0.34034(12) 0.0643(4) Uani 1 1 d . . . . .
C5 C 0.0753(3) 0.8264(2) 0.9765(3) 0.0651(7) Uani 1 1 d . . . . .
F4 F 0.1560(9) 0.8750(8) 0.9999(9) 0.086(2) Uani 0.58(4) 1 d . . P A 1
F5 F 0.0963(14) 0.8439(14) 0.8787(10) 0.089(3) Uani 0.58(4) 1 d . . P A 1
F6 F -0.0242(13) 0.8718(11) 1.0209(15) 0.106(4) Uani 0.58(4) 1 d . . P A 1
F4A F -0.0387(17) 0.8694(17) 1.0011(17) 0.092(4) Uani 0.42(4) 1 d . . P A 2
F5A F 0.114(4) 0.8875(14) 1.027(3) 0.132(6) Uani 0.42(4) 1 d . . P A 2
F6A F 0.120(2) 0.8445(18) 0.8818(14) 0.098(6) Uani 0.42(4) 1 d . . P A 2
C6 C -0.0279(3) 0.2269(3) 0.6643(3) 0.0766(8) Uani 1 1 d . . . . .
O6 O 0.41398(14) 0.27706(15) 0.31316(12) 0.0687(5) Uani 1 1 d . . . . .
C7 C 0.0898(2) 0.1930(2) 0.58677(18) 0.0576(6) Uani 1 1 d . . . . .
C8 C 0.1289(2) 0.0859(2) 0.5803(2) 0.0712(7) Uani 1 1 d . . . . .
H8 H 0.080834 0.036814 0.621035 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2378(2) 0.0443(2) 0.5157(2) 0.0661(7) Uani 1 1 d . . . . .
C10 C 0.2671(5) -0.0808(3) 0.5176(4) 0.1014(12) Uani 1 1 d . . . . .
C11 C 0.1621(3) 0.1275(4) 0.2106(3) 0.0968(11) Uani 1 1 d . . . . .
C12 C 0.2403(2) 0.1793(2) 0.25712(19) 0.0567(6) Uani 1 1 d . U . . .
C13 C 0.3561(2) 0.1776(2) 0.20211(18) 0.0632(7) Uani 1 1 d . . . . .
H13 H 0.383561 0.140019 0.142222 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4318(2) 0.2289(2) 0.23232(18) 0.0614(7) Uani 1 1 d . . . . .
C15 C 0.5551(3) 0.2347(5) 0.1602(3) 0.0996(13) Uani 1 1 d . . . . .
C1P C 0.4310(6) 0.3337(4) 0.8388(5) 0.1351(17) Uani 1 1 d . . . . .
H1P H 0.409307 0.406792 0.828449 0.162 Uiso 1 1 calc R U . . .
C2P C 0.5327(5) 0.2683(6) 0.7774(4) 0.1342(16) Uani 1 1 d . . . . .
H2P H 0.588914 0.290473 0.719556 0.161 Uiso 1 1 calc R U . . .
C3P C 0.5283(5) 0.1664(6) 0.8229(5) 0.1433(18) Uani 1 1 d . . . . .
H3P H 0.583653 0.107766 0.800003 0.172 Uiso 1 1 calc R U . . .
C4P C 0.4310(6) 0.1624(5) 0.9070(4) 0.1521(19) Uani 1 1 d . . . . .
H4P H 0.409352 0.102209 0.948906 0.183 Uiso 1 1 calc R U . . .
C5P C 0.3726(5) 0.2652(6) 0.9163(4) 0.1451(18) Uani 1 1 d . . . . .
H5P H 0.303998 0.285841 0.967080 0.174 Uiso 1 1 calc R U . . .
O1R O 0.14460(16) 0.43435(14) 0.82216(13) 0.0769(5) Uani 1 1 d . . . . .
N2R N 0.19068(17) 0.44640(16) 0.72783(15) 0.0581(5) Uani 1 1 d . . . . .
C3R C 0.1832(3) 0.5535(2) 0.6744(2) 0.0730(8) Uani 1 1 d . . . . .
C6R C 0.2492(3) 0.5269(2) 0.5659(2) 0.0809(9) Uani 1 1 d . . . . .
N9R N 0.29111(17) 0.40990(15) 0.57336(15) 0.0552(5) Uani 1 1 d . . . . .
O10R O 0.35190(14) 0.35613(13) 0.49284(11) 0.0592(4) Uani 1 1 d . . . . .
C11R C 0.2570(2) 0.36712(19) 0.66648(17) 0.0500(6) Uani 1 1 d . . . . .
C12R C 0.2840(2) 0.25731(19) 0.69496(18) 0.0532(6) Uani 1 1 d . . . . .
C13R C 0.3816(2) 0.1845(2) 0.64099(19) 0.0624(7) Uani 1 1 d . . . . .
H13R H 0.438902 0.200893 0.581540 0.075 Uiso 1 1 calc R U . . .
C14R C 0.3751(3) 0.0843(2) 0.6939(2) 0.0796(8) Uani 1 1 d . . . . .
H14R H 0.427488 0.022777 0.675501 0.096 Uiso 1 1 calc R U . . .
C15R C 0.2771(3) 0.0928(2) 0.7784(3) 0.0898(9) Uani 1 1 d . . . . .
H15R H 0.252630 0.037350 0.825626 0.108 Uiso 1 1 calc R U . . .
C16R C 0.2208(2) 0.1988(2) 0.7810(2) 0.0780(8) Uani 1 1 d . . . . .
H16R H 0.153795 0.225718 0.830481 0.094 Uiso 1 1 calc R U . . .
F1A F 0.3438(10) 0.4425(11) 1.0784(9) 0.121(3) Uani 0.5 1 d . . P B 1
F2A F 0.2172(7) 0.4706(11) 1.2144(6) 0.114(3) Uani 0.5 1 d . . P B 1
F3A F 0.3181(12) 0.5924(7) 1.1446(12) 0.129(5) Uani 0.5 1 d . . P B 1
F7A F -0.0339(11) 0.3233(8) 0.7010(11) 0.157(7) Uani 0.5 1 d . . P C 1
F8A F -0.0444(7) 0.1625(10) 0.7458(6) 0.100(3) Uani 0.5 1 d . . P C 1
F9A F -0.1063(8) 0.2209(12) 0.6270(11) 0.154(6) Uani 0.5 1 d . . P C 1
F10A F 0.1733(8) -0.1344(5) 0.5510(11) 0.138(5) Uani 0.560(15) 1 d . . P D 1
F11A F 0.3140(9) -0.1194(7) 0.4261(6) 0.126(3) Uani 0.560(15) 1 d . . P D 1
F12A F 0.3445(17) -0.1094(8) 0.5588(14) 0.176(7) Uani 0.560(15) 1 d . . P D 1
F13A F 0.0627(3) 0.1067(3) 0.2716(3) 0.1280(15) Uani 0.787(3) 1 d . . P E 1
F14A F 0.1297(4) 0.2067(3) 0.1468(3) 0.1512(13) Uani 0.787(3) 1 d . . P E 1
F15A F 0.2089(3) 0.0449(3) 0.1574(4) 0.1338(16) Uani 0.787(3) 1 d . . P E 1
F16A F 0.5779(5) 0.3411(7) 0.1437(7) 0.135(2) Uani 0.80(2) 1 d . . P F 1
F17A F 0.6311(4) 0.1902(4) 0.2051(4) 0.1175(14) Uani 0.80(2) 1 d . . P F 1
F18A F 0.5755(6) 0.1930(15) 0.0736(6) 0.174(4) Uani 0.80(2) 1 d . . P F 1
F1B F 0.2686(14) 0.5746(12) 1.1944(10) 0.153(6) Uani 0.5 1 d . . P B 2
F2B F 0.3723(6) 0.5144(16) 1.0597(8) 0.156(5) Uani 0.5 1 d . . P B 2
F3B F 0.2615(14) 0.4173(9) 1.1585(16) 0.159(5) Uani 0.5 1 d . . P B 2
F7B F -0.0807(8) 0.1494(9) 0.7200(9) 0.152(5) Uani 0.5 1 d . . P C 2
F8B F -0.1046(10) 0.2767(11) 0.6272(9) 0.129(5) Uani 0.5 1 d . . P C 2
F9B F -0.0138(11) 0.2961(10) 0.7239(9) 0.138(5) Uani 0.5 1 d . . P C 2
F10B F 0.3725(10) -0.1056(11) 0.5130(18) 0.186(10) Uani 0.440(15) 1 d . . P D 2
F11B F 0.2246(15) -0.1162(8) 0.6196(11) 0.145(6) Uani 0.440(15) 1 d . . P D 2
F12B F 0.236(3) -0.1232(12) 0.465(3) 0.287(13) Uani 0.440(15) 1 d . . P D 2
F13B F 0.2095(15) 0.1035(17) 0.1249(14) 0.1280(15) Uani 0.213(3) 1 d . . P E 2
F14B F 0.1575(12) 0.0210(11) 0.2751(11) 0.1512(13) Uani 0.213(3) 1 d . . P E 2
F15B F 0.0708(17) 0.1610(14) 0.2394(17) 0.1338(16) Uani 0.213(3) 1 d . . P E 2
F16B F 0.5824(16) 0.1335(19) 0.109(2) 0.115(7) Uani 0.20(2) 1 d . . P F 2
F17B F 0.563(3) 0.297(3) 0.097(3) 0.145(15) Uani 0.20(2) 1 d . . P F 2
F18B F 0.629(2) 0.224(5) 0.1955(19) 0.174(4) Uani 0.20(2) 1 d . . P F 2
C4X C 0.2806(7) 0.6120(6) 0.7089(6) 0.088(2) Uani 0.5 1 d . . P G 1
H4XA H 0.354563 0.569582 0.686371 0.132 Uiso 0.5 1 calc R U P G 1
H4XB H 0.287461 0.683928 0.679415 0.132 Uiso 0.5 1 calc R U P G 1
H4XC H 0.255939 0.616340 0.780961 0.132 Uiso 0.5 1 calc R U P G 1
C5X C 0.0752(7) 0.6196(6) 0.7096(5) 0.086(2) Uani 0.5 1 d . . P G 1
H5XA H 0.079210 0.686260 0.670628 0.128 Uiso 0.5 1 calc R U P G 1
H5XB H 0.013963 0.581415 0.702749 0.128 Uiso 0.5 1 calc R U P G 1
H5XC H 0.059703 0.635437 0.779161 0.128 Uiso 0.5 1 calc R U P G 1
C7X C 0.3237(9) 0.5910(5) 0.4934(6) 0.095(2) Uani 0.5 1 d . . P H 1
H7XA H 0.288069 0.664401 0.495312 0.142 Uiso 0.5 1 calc R U P H 1
H7XB H 0.395772 0.590057 0.507578 0.142 Uiso 0.5 1 calc R U P H 1
H7XC H 0.338304 0.562541 0.427837 0.142 Uiso 0.5 1 calc R U P H 1
C8X C 0.1361(8) 0.5193(6) 0.5186(6) 0.090(2) Uani 0.5 1 d . . P H 1
H8XA H 0.079869 0.476285 0.563845 0.135 Uiso 0.5 1 calc R U P H 1
H8XB H 0.100171 0.591163 0.511849 0.135 Uiso 0.5 1 calc R U P H 1
H8XC H 0.165309 0.486255 0.453959 0.135 Uiso 0.5 1 calc R U P H 1
C4Y C 0.1817(12) 0.6452(6) 0.7295(6) 0.128(4) Uani 0.5 1 d . . P G 2
H4YA H 0.176824 0.709839 0.689089 0.192 Uiso 0.5 1 calc R U P G 2
H4YB H 0.115721 0.647738 0.789398 0.192 Uiso 0.5 1 calc R U P G 2
H4YC H 0.251669 0.640695 0.747541 0.192 Uiso 0.5 1 calc R U P G 2
C5Y C 0.0464(6) 0.5562(7) 0.6709(6) 0.103(2) Uani 0.5 1 d . . P G 2
H5YA H 0.040566 0.495279 0.634031 0.155 Uiso 0.5 1 calc R U P G 2
H5YB H -0.006206 0.552254 0.738263 0.155 Uiso 0.5 1 calc R U P G 2
H5YC H 0.026689 0.622496 0.638297 0.155 Uiso 0.5 1 calc R U P G 2
C7Y C 0.3784(7) 0.5821(6) 0.5523(8) 0.127(3) Uani 0.5 1 d . . P H 2
H7YA H 0.401650 0.564440 0.611091 0.190 Uiso 0.5 1 calc R U P H 2
H7YB H 0.437799 0.552761 0.494104 0.190 Uiso 0.5 1 calc R U P H 2
H7YC H 0.367075 0.659718 0.544241 0.190 Uiso 0.5 1 calc R U P H 2
C8Y C 0.2226(10) 0.5554(7) 0.4803(6) 0.112(3) Uani 0.5 1 d . . P H 2
H8YA H 0.196459 0.631488 0.480881 0.134 Uiso 0.5 1 calc R U P H 2
H8YB H 0.290358 0.540769 0.422978 0.134 Uiso 0.5 1 calc R U P H 2
H8YC H 0.162238 0.514007 0.476556 0.134 Uiso 0.5 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3P Fe C16R 158.3(3) . . ?
C3P Fe C5P 66.7(2) . . ?
C16R Fe C5P 106.89(19) . . ?
C3P Fe C13R 122.34(19) . . ?
C16R Fe C13R 69.02(11) . . ?
C5P Fe C13R 165.2(2) . . ?
C3P Fe C4P 40.06(18) . . ?
C16R Fe C4P 121.7(2) . . ?
C5P Fe C4P 39.88(17) . . ?
C13R Fe C4P 154.5(2) . . ?
C3P Fe C12R 159.2(2) . . ?
C16R Fe C12R 41.00(9) . . ?
C5P Fe C12R 126.25(19) . . ?
C13R Fe C12R 41.53(9) . . ?
C4P Fe C12R 160.2(2) . . ?
C3P Fe C15R 122.3(2) . . ?
C16R Fe C15R 40.78(11) . . ?
C5P Fe C15R 118.9(2) . . ?
C13R Fe C15R 67.88(12) . . ?
C4P Fe C15R 104.1(2) . . ?
C12R Fe C15R 68.55(11) . . ?
C3P Fe C1P 67.8(2) . . ?
C16R Fe C1P 121.8(2) . . ?
C5P Fe C1P 40.29(18) . . ?
C13R Fe C1P 128.8(2) . . ?
C4P Fe C1P 68.18(19) . . ?
C12R Fe C1P 110.35(14) . . ?
C15R Fe C1P 155.2(3) . . ?
C3P Fe C2P 39.85(18) . . ?
C16R Fe C2P 159.6(2) . . ?
C5P Fe C2P 68.5(2) . . ?
C13R Fe C2P 110.04(17) . . ?
C4P Fe C2P 68.4(2) . . ?
C12R Fe C2P 124.6(2) . . ?
C15R Fe C2P 159.2(2) . . ?
C1P Fe C2P 41.92(18) . . ?
C3P Fe C14R 107.19(18) . . ?
C16R Fe C14R 68.42(12) . . ?
C5P Fe C14R 152.7(2) . . ?
C13R Fe C14R 40.47(10) . . ?
C4P Fe C14R 118.0(2) . . ?
C12R Fe C14R 68.89(10) . . ?
C15R Fe C14R 39.93(12) . . ?
C1P Fe C14R 164.7(3) . . ?
C2P Fe C14R 125.0(2) . . ?
O1 Cu1 O1 180.0 . 2_567 ?
O1 Cu1 O2 92.56(6) . . ?
O1 Cu1 O2 87.44(6) 2_567 . ?
O1 Cu1 O2 87.44(6) . 2_567 ?
O1 Cu1 O2 92.56(6) 2_567 2_567 ?
O2 Cu1 O2 180.0 . 2_567 ?
O1 Cu1 O1R 90.83(7) . . ?
O1 Cu1 O1R 89.17(6) 2_567 . ?
O2 Cu1 O1R 97.51(6) . . ?
O2 Cu1 O1R 82.49(6) 2_567 . ?
O1 Cu1 O1R 89.17(6) . 2_567 ?
O1 Cu1 O1R 90.83(6) 2_567 2_567 ?
O2 Cu1 O1R 82.49(6) . 2_567 ?
O2 Cu1 O1R 97.51(6) 2_567 2_567 ?
O1R Cu1 O1R 180.00(8) . 2_567 ?
O1 Cu1 C2 158.66(6) . 2_567 ?
O1 Cu1 C2 21.34(6) 2_567 2_567 ?
O2 Cu1 C2 108.74(7) . 2_567 ?
O2 Cu1 C2 71.26(7) 2_567 2_567 ?
O1R Cu1 C2 85.27(6) . 2_567 ?
O1R Cu1 C2 94.73(6) 2_567 2_567 ?
O1 Cu1 C2 21.34(6) . . ?
O1 Cu1 C2 158.66(6) 2_567 . ?
O2 Cu1 C2 71.26(7) . . ?
O2 Cu1 C2 108.74(7) 2_567 . ?
O1R Cu1 C2 94.73(6) . . ?
O1R Cu1 C2 85.27(6) 2_567 . ?
C2 Cu1 C2 180.0 2_567 . ?
O6 Cu2 O3 174.85(7) . . ?
O6 Cu2 O10R 85.00(7) . . ?
O3 Cu2 O10R 92.93(7) . . ?
O6 Cu2 O5 91.54(7) . . ?
O3 Cu2 O5 89.11(7) . . ?
O10R Cu2 O5 163.21(7) . . ?
O6 Cu2 O4 94.75(7) . . ?
O3 Cu2 O4 90.39(7) . . ?
O10R Cu2 O4 110.86(7) . . ?
O5 Cu2 O4 85.77(7) . . ?
O6 Cu2 C14 21.91(7) . . ?
O3 Cu2 C14 159.92(7) . . ?
O10R Cu2 C14 106.87(7) . . ?
O5 Cu2 C14 70.98(7) . . ?
O4 Cu2 C14 85.72(7) . . ?
O6 Cu2 N9R 107.17(6) . . ?
O3 Cu2 N9R 70.21(6) . . ?
O10R Cu2 N9R 23.42(6) . . ?
O5 Cu2 N9R 149.76(7) . . ?
O4 Cu2 N9R 115.19(6) . . ?
C14 Cu2 N9R 129.02(7) . . ?
O6 Cu2 C7 163.93(8) . . ?
O3 Cu2 C7 21.15(7) . . ?
O10R Cu2 C7 103.85(7) . . ?
O5 Cu2 C7 83.64(7) . . ?
O4 Cu2 C7 69.67(7) . . ?
C14 Cu2 C7 145.91(7) . . ?
N9R Cu2 C7 83.87(6) . . ?
C2 O1 Cu1 124.61(15) . . ?
F3B C1 F1B 108.8(8) . . ?
F1A C1 F3A 110.4(7) . . ?
F3B C1 F2B 105.8(7) . . ?
F1B C1 F2B 105.5(7) . . ?
F1A C1 F2A 106.1(6) . . ?
F3A C1 F2A 103.7(6) . . ?
F1A C1 C2 114.2(4) . . ?
F3B C1 C2 113.1(4) . . ?
F1B C1 C2 113.5(6) . . ?
F3A C1 C2 112.4(5) . . ?
F2B C1 C2 109.6(5) . . ?
F2A C1 C2 109.3(4) . . ?
C4 O2 Cu1 125.22(14) . . ?
O1 C2 C3 128.5(2) . . ?
O1 C2 C1 113.3(2) . . ?
C3 C2 C1 118.2(2) . . ?
O1 C2 Cu1 34.05(10) . . ?
C3 C2 Cu1 94.46(14) . . ?
C1 C2 Cu1 147.34(18) . . ?
C4 C3 C2 121.4(2) . . ?
C7 O3 Cu2 125.74(15) . . ?
C9 O4 Cu2 119.86(16) . . ?
O2 C4 C3 127.7(2) . . ?
O2 C4 C5 113.7(2) . . ?
C3 C4 C5 118.7(2) . . ?
O2 C4 Cu1 33.65(10) . . ?
C3 C4 Cu1 94.03(14) . . ?
C5 C4 Cu1 147.30(18) . . ?
C12 O5 Cu2 122.07(15) . . ?
F6A C5 F5A 110.8(15) . . ?
F6 C5 F5 108.0(11) . . ?
F6 C5 F4 109.8(10) . . ?
F5 C5 F4 105.5(7) . . ?
F6A C5 F4A 105.9(13) . . ?
F5A C5 F4A 100.8(19) . . ?
F6 C5 C4 111.2(6) . . ?
F6A C5 C4 111.5(10) . . ?
F5A C5 C4 116.0(7) . . ?
F5 C5 C4 111.4(8) . . ?
F4 C5 C4 110.8(5) . . ?
F4A C5 C4 110.9(9) . . ?
F8B C6 F9B 104.6(8) . . ?
F8B C6 F7B 104.0(8) . . ?
F9B C6 F7B 107.3(9) . . ?
F9A C6 F7A 111.6(9) . . ?
F9A C6 F8A 109.6(9) . . ?
F7A C6 F8A 102.4(8) . . ?
F9A C6 C7 109.5(7) . . ?
F8B C6 C7 115.0(6) . . ?
F9B C6 C7 109.0(6) . . ?
F7B C6 C7 116.1(5) . . ?
F7A C6 C7 113.4(6) . . ?
F8A C6 C7 110.1(5) . . ?
C14 O6 Cu2 123.46(16) . . ?
O3 C7 C8 130.1(2) . . ?
O3 C7 C6 111.6(2) . . ?
C8 C7 C6 118.3(2) . . ?
O3 C7 Cu2 33.12(10) . . ?
C8 C7 Cu2 97.15(16) . . ?
C6 C7 Cu2 144.4(2) . . ?
C7 C8 C9 124.1(2) . . ?
O4 C9 C8 128.3(2) . . ?
O4 C9 C10 114.9(3) . . ?
C8 C9 C10 116.9(3) . . ?
O4 C9 Cu2 39.47(12) . . ?
C8 C9 Cu2 89.22(16) . . ?
C10 C9 Cu2 153.2(2) . . ?
F12B C10 F10B 115.9(14) . . ?
F12A C10 F11A 103.0(8) . . ?
F12A C10 F10A 114.8(9) . . ?
F11A C10 F10A 100.8(8) . . ?
F12B C10 F11B 114.7(17) . . ?
F10B C10 F11B 93.1(9) . . ?
F12B C10 C9 113.4(9) . . ?
F12A C10 C9 112.3(6) . . ?
F10B C10 C9 111.1(8) . . ?
F11A C10 C9 112.0(5) . . ?
F10A C10 C9 113.0(5) . . ?
F11B C10 C9 106.7(6) . . ?
F15B C11 F13B 123.5(14) . . ?
F15A C11 F13A 109.3(4) . . ?
F15A C11 F14A 106.7(4) . . ?
F13A C11 F14A 101.5(4) . . ?
F15B C11 C12 112.7(8) . . ?
F13B C11 C12 113.1(7) . . ?
F15A C11 C12 115.8(3) . . ?
F13A C11 C12 115.7(3) . . ?
F14A C11 C12 106.5(3) . . ?
F15B C11 F14B 99.9(13) . . ?
F13B C11 F14B 107.2(11) . . ?
C12 C11 F14B 95.1(4) . . ?
O5 C12 C13 127.6(2) . . ?
O5 C12 C11 115.2(2) . . ?
C13 C12 C11 117.2(2) . . ?
O5 C12 Cu2 36.26(11) . . ?
C13 C12 Cu2 92.09(15) . . ?
C11 C12 Cu2 150.1(2) . . ?
C14 C13 C12 122.3(2) . . ?
O6 C14 C13 128.6(2) . . ?
O6 C14 C15 112.9(2) . . ?
C13 C14 C15 118.5(3) . . ?
O6 C14 Cu2 34.63(10) . . ?
C13 C14 Cu2 94.40(15) . . ?
C15 C14 Cu2 146.9(2) . . ?
F17B C15 F18B 117(2) . . ?
F18A C15 F17A 110.8(8) . . ?
F18A C15 F16A 107.3(7) . . ?
F17A C15 F16A 104.2(5) . . ?
F17B C15 F16B 103(2) . . ?
F18B C15 F16B 97(2) . . ?
F17B C15 C14 114.5(14) . . ?
F18B C15 C14 116.5(13) . . ?
F18A C15 C14 115.4(4) . . ?
F17A C15 C14 109.3(4) . . ?
F16A C15 C14 109.3(5) . . ?
F16B C15 C14 104.4(10) . . ?
C5P C1P C2P 106.4(4) . . ?
C5P C1P Fe 69.3(2) . . ?
C2P C1P Fe 69.0(2) . . ?
C3P C2P C1P 105.5(5) . . ?
C3P C2P Fe 69.3(3) . . ?
C1P C2P Fe 69.0(3) . . ?
C2P C3P C4P 111.4(5) . . ?
C2P C3P Fe 70.8(3) . . ?
C4P C3P Fe 70.5(3) . . ?
C5P C4P C3P 106.5(5) . . ?
C5P C4P Fe 69.7(2) . . ?
C3P C4P Fe 69.4(2) . . ?
C4P C5P C1P 110.2(5) . . ?
C4P C5P Fe 70.5(2) . . ?
C1P C5P Fe 70.4(2) . . ?
N2R O1R Cu1 152.45(14) . . ?
O1R N2R C11R 124.4(2) . . ?
O1R N2R C3R 122.4(2) . . ?
C11R N2R C3R 113.1(2) . . ?
C4Y C3R N2R 115.6(4) . . ?
C5X C3R N2R 115.9(4) . . ?
C4Y C3R C6R 130.1(5) . . ?
C5X C3R C6R 126.2(4) . . ?
N2R C3R C6R 102.8(2) . . ?
C5X C3R C4X 107.3(5) . . ?
N2R C3R C4X 98.5(3) . . ?
C6R C3R C4X 102.0(4) . . ?
C4Y C3R C5Y 104.7(6) . . ?
N2R C3R C5Y 98.6(3) . . ?
C6R C3R C5Y 99.5(4) . . ?
C8Y C6R N9R 114.3(4) . . ?
C7X C6R N9R 116.7(4) . . ?
C8Y C6R C3R 130.4(5) . . ?
C7X C6R C3R 127.8(4) . . ?
N9R C6R C3R 102.5(2) . . ?
C7X C6R C8X 103.4(6) . . ?
N9R C6R C8X 101.6(3) . . ?
C3R C6R C8X 100.8(4) . . ?
C8Y C6R C7Y 105.8(6) . . ?
N9R C6R C7Y 98.5(3) . . ?
C3R C6R C7Y 100.2(4) . . ?
O10R N9R C11R 124.97(19) . . ?
O10R N9R C6R 120.81(19) . . ?
C11R N9R C6R 114.2(2) . . ?
O10R N9R Cu2 36.14(9) . . ?
C11R N9R Cu2 112.81(13) . . ?
C6R N9R Cu2 117.86(16) . . ?
N9R O10R Cu2 120.44(13) . . ?
N9R C11R N2R 107.4(2) . . ?
N9R C11R C12R 125.9(2) . . ?
N2R C11R C12R 126.7(2) . . ?
C16R C12R C11R 127.1(2) . . ?
C16R C12R C13R 106.7(2) . . ?
C11R C12R C13R 126.2(2) . . ?
C16R C12R Fe 68.99(15) . . ?
C11R C12R Fe 126.79(16) . . ?
C13R C12R Fe 69.18(13) . . ?
C14R C13R C12R 107.9(2) . . ?
C14R C13R Fe 70.06(15) . . ?
C12R C13R Fe 69.28(14) . . ?
C15R C14R C13R 108.4(3) . . ?
C15R C14R Fe 69.88(18) . . ?
C13R C14R Fe 69.47(15) . . ?
C14R C15R C16R 109.0(3) . . ?
C14R C15R Fe 70.19(17) . . ?
C16R C15R Fe 69.01(17) . . ?
C15R C16R C12R 108.0(3) . . ?
C15R C16R Fe 70.21(17) . . ?
C12R C16R Fe 70.01(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C3P 2.012(4) . ?
Fe C16R 2.014(3) . ?
Fe C5P 2.016(4) . ?
Fe C13R 2.026(2) . ?
Fe C4P 2.027(4) . ?
Fe C12R 2.028(2) . ?
Fe C15R 2.030(3) . ?
Fe C1P 2.031(4) . ?
Fe C2P 2.031(4) . ?
Fe C14R 2.034(3) . ?
Cu1 O1 1.9283(14) . ?
Cu1 O1 1.9283(14) 2_567 ?
Cu1 O2 1.9301(14) . ?
Cu1 O2 1.9301(14) 2_567 ?
Cu1 O1R 2.6645(17) . ?
Cu1 O1R 2.6645(17) 2_567 ?
Cu1 C2 2.834(2) 2_567 ?
Cu1 C2 2.834(2) . ?
Cu2 O6 1.9145(16) . ?
Cu2 O3 1.9150(16) . ?
Cu2 O10R 1.9409(16) . ?
Cu2 O5 1.9934(16) . ?
Cu2 O4 2.2018(17) . ?
Cu2 C14 2.811(2) . ?
Cu2 N9R 2.8374(19) . ?
Cu2 C7 2.845(2) . ?
O1 C2 1.253(2) . ?
C1 F1A 1.240(7) . ?
C1 F3B 1.265(7) . ?
C1 F1B 1.267(9) . ?
C1 F3A 1.283(7) . ?
C1 F2B 1.294(8) . ?
C1 F2A 1.331(8) . ?
C1 C2 1.535(3) . ?
O2 C4 1.255(2) . ?
C2 C3 1.381(3) . ?
C3 C4 1.379(3) . ?
O3 C7 1.264(3) . ?
O4 C9 1.223(3) . ?
C4 C5 1.531(3) . ?
O5 C12 1.245(3) . ?
C5 F6 1.258(14) . ?
C5 F6A 1.280(18) . ?
C5 F5A 1.288(14) . ?
C5 F5 1.320(14) . ?
C5 F4 1.342(11) . ?
C5 F4A 1.37(2) . ?
C6 F9A 1.239(13) . ?
C6 F8B 1.292(12) . ?
C6 F9B 1.293(10) . ?
C6 F7B 1.295(10) . ?
C6 F7A 1.312(10) . ?
C6 F8A 1.329(11) . ?
C6 C7 1.530(4) . ?
O6 C14 1.257(3) . ?
C7 C8 1.356(3) . ?
C8 C9 1.408(4) . ?
C9 C10 1.550(4) . ?
C10 F12B 1.111(13) . ?
C10 F12A 1.265(10) . ?
C10 F10B 1.270(16) . ?
C10 F11A 1.321(10) . ?
C10 F10A 1.328(10) . ?
C10 F11B 1.417(12) . ?
C11 F15B 1.098(17) . ?
C11 F13B 1.194(19) . ?
C11 F15A 1.271(5) . ?
C11 F13A 1.285(5) . ?
C11 F14A 1.398(5) . ?
C11 C12 1.527(4) . ?
C11 F14B 1.549(12) . ?
C12 C13 1.376(3) . ?
C13 C14 1.361(3) . ?
C14 C15 1.529(4) . ?
C15 F17B 1.13(2) . ?
C15 F18B 1.15(4) . ?
C15 F18A 1.286(6) . ?
C15 F17A 1.334(7) . ?
C15 F16A 1.369(10) . ?
C15 F16B 1.43(2) . ?
C1P C5P 1.394(6) . ?
C1P C2P 1.453(6) . ?
C2P C3P 1.378(6) . ?
C3P C4P 1.384(6) . ?
C4P C5P 1.379(6) . ?
O1R N2R 1.268(2) . ?
N2R C11R 1.355(3) . ?
N2R C3R 1.493(3) . ?
C3R C4Y 1.405(8) . ?
C3R C5X 1.428(7) . ?
C3R C6R 1.514(4) . ?
C3R C4X 1.666(7) . ?
C3R C5Y 1.683(8) . ?
C6R C8Y 1.357(8) . ?
C6R C7X 1.402(7) . ?
C6R N9R 1.490(3) . ?
C6R C8X 1.725(8) . ?
C6R C7Y 1.740(8) . ?
N9R O10R 1.308(2) . ?
N9R C11R 1.334(3) . ?
C11R C12R 1.427(3) . ?
C12R C16R 1.415(3) . ?
C12R C13R 1.437(3) . ?
C13R C14R 1.404(3) . ?
C14R C15R 1.387(4) . ?
C15R C16R 1.409(4) . ?
